Information card for entry 4123294

Structure parameters

• Chemical name: methyl (2S,3S)-2-((tert-butoxycarbonyl)amino)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoate
• Formula: C21 H22 Cl F2 N O4
• Calculated formula: C21 H22 Cl F2 N O4
• SMILES: Clc1ccc([C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)OC)c2cc(F)cc(F)c2)cc1
• Title of publication: Catalytic, Asymmetric, and Stereodivergent Synthesis of Non-Symmetric β,β-Diaryl-α-Amino Acids.
• Authors of publication: Molinaro, Carmela; Scott, Jeremy P.; Shevlin, Michael; Wise, Christopher; Ménard, Alain; Gibb, Andrew; Junker, Ellyn M.; Lieberman, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 999 - 1006
• a: 10.3707 ± 0.0004 Å
• b: 5.1424 ± 0.0002 Å
• c: 19.9292 ± 0.0008 Å
• α: 90°
• β: 104.805 ± 0.0014°
• γ: 90°
• Cell volume: 1027.54 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No